Picric acid-2,4,6-trichloro-aniline (1/1).
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ABSTRACT:
SUBMITTER: Wang WQ
PROVIDER: S-EPMC3099953 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:In the title adduct, C(6)H(3)N(3)O(7)·0.5C(6)H(6)N(2)O(2), the complete 4-nitro-aniline mol-ecule is generated by a crystallographic twofold axis with two C atoms and two N atoms lying on the axis. The mol-ecular components are linked into two dimensional corrugated layers running parallel to the (001) plane by a combination of inter-molecular N-H?O and C-H?O hydrogen bonds. The phenolic oxygen and two sets of nitro oxygen atoms in the picric acid were found to be disordered with occupancies of 0.81?(2):0.19?(2) and 0.55?(3):0.45?(3) and 0.77?(4):0.23?(4), respectively.
| S-EPMC2970206 | biostudies-literature
Project description:Two hydrogenation reactions in the initial steps of degradation of 2,4,6-trinitrophenol produce the dihydride Meisenheimer complex of 2,4,6-trinitrophenol. The npdH gene (contained in the npd gene cluster of the 2,4,6-trinitrophenol-degrading strain Rhodococcus opacus HL PM-1) was shown here to encode a tautomerase, catalyzing a proton shift between the aci-nitro and the nitro forms of the dihydride Meisenheimer complex of 2,4,6-trinitrophenol. An enzyme (which eliminated nitrite from the aci-nitro form but not the nitro form of the dihydride complex of 2,4,6-trinitrophenol) was purified from the 2,4,6-trinitrophenol-degrading strain Nocardioides simplex FJ2-1A. The product of nitrite release was the hydride Meisenheimer complex of 2,4-dinitrophenol, which was hydrogenated to the dihydride Meisenheimer complex of 2,4-dinitrophenol by the hydride transferase I and the NADPH-dependent F(420) reductase from strain HL PM-1. At pH 7.5, the dihydride complex of 2,4-dinitrophenol is protonated to 2,4-dinitrocyclohexanone. A hydrolase was purified from strain FJ2-1A and shown to cleave 2,4-dinitrocyclohexanone hydrolytically to 4,6-dinitrohexanoate.
| S-EPMC404378 | biostudies-literature
Project description:The title compound, C(6)H(4)F(3)N, is a fluoro derivative of aniline. The mol-ecule shows non-crystallographic mirror symmetry. Bond lengths are normal. The C-C-C angles show some deviation from the expected ideal values by up to 5°, a finding which is in accordance with a similar structure in the literature. In the crystal structure H⋯F contacts and H⋯N contacts lead to the formation of sheets whose surfaces are made up by the hydro-phobic phenyl rings.
| S-EPMC2959640 | biostudies-literature
Project description:Individual mol-ecules of the title compound, C(24)H(19)N, do not participate in hydrogen-bonding inter-actions due to the steric bulk of the phenyl rings ortho to the amine. The dihedral angles between the central ring and the pendant rings are 68.26 (10), 55.28 (10) and 30.61 (11)°.
| S-EPMC3006753 | biostudies-literature
Project description:In the crystal structure of the title compound, C(10)H(6)Cl(3)NO(3), the conformation of the amide bond is trans. The C=O and O-H bonds of the acid group are in the relatively rare anti position to each other. This is a consequence of the intra-molecular O-H?O hydrogen bond donated to the amide carbonyl group stabilizing the mol-ecular structure. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into zigzag chains along the c axis.
| S-EPMC3213587 | biostudies-other
Project description:In the title compound, C(8)H(6)BrCl(3)O, there is a weak intra-molecular C-H?Cl hydrogen bond involving the O bound methylene group. Intermolecular Cl?Cl contacts [3.482?(2)?Å] are present in the crystal structure.
| S-EPMC2971271 | biostudies-literature
Project description:The title compound, C(13)H(9)Cl(3)N(2), was obtained from a condensation reaction of benzaldehyde and 2,4,6-trichloro-phenyl-hydrazine. The mol-ecule assumes an E configuration with the phenyl ring and trichloro-phenyl ring located on opposite sides of the C=N bond. The phenyl ring is oriented at a dihedral angle of 42.58 (12)° with respect to the tricholorophenyl ring. In the crystal, the mol-ecules are linked via N-H⋯N hydrogen bonds, forming supra-molecular chains running along the c axis. π-π stacking is present between parallel trichloro-phenyl rings of adjacent mol-ecules, the face-to-face and centroid-centroid distances being 3.369 (14) and 3.724 (2) Å, respectively.
| S-EPMC3051786 | biostudies-literature
Project description:The asymmetric unit of the title compound N,N-dimethyl-2-[(2-methyl-phen-yl)phenyl-meth-oxy]ethanaminium picrate picric acid, C(18)H(24)NO(+)·C(6)H(2)N(3)O(7) (-)·C(6)H(3)N(3)O(7), contains one orphenadrinium cation, one picrate anion and one picric acid mol-ecule. In the orphenadrine cation, the two aromatic rings form a dihedral angle of 70.30?(7)°. There is an intra-molecular O-H?O hydrogen bond in the picric acid mol-ecule, which generates an S(6) ring motif. In the crystal structure, the orphenadrine cations, picrate anions and picric acid mol-ecules are connected by strong inter-molecular N-H?O hydrogen bonds, ??? inter-actions between the benzene rings of cations and anions [centroid-centroid distance = 3.5603?(9)?Å] and weak C-H?O hydrogen bonds, forming a three-dimensional network.
| S-EPMC2983644 | biostudies-literature
Project description:The title mol-ecule, C(13)H(8)Cl(3)NO, exists in a trans configuration with respect to the C=N bond [1.278?(2)?Å]. The benzene rings form a dihedral angle of 24.64?(11)°. The mol-ecular structure is stabilized by an intra-molecular O-H?N hydrogen bond, which generates an S(6) ring motif. In the crystal, ?-? stacking inter-actions [centroid-centroid distances = 3.6893?(14)?Å] are observed.
| S-EPMC3212321 | biostudies-literature
Project description:In the title compound, C(7)H(7)NO·C(6)H(3)N(3)O(7), one of the nitro groups of the picric acid mol-ecule lies in the plane of the attached benzene ring [dihedral angle = 1.4 (1)°] while the other two are twisted away by 9.9 (1) and 30.3 (1)°. In the benzamide mol-ecule, the amide group is almost coplanar with the benzene ring [dihedral angle = 4.4 (1)°]. An intra-molecular O-H⋯O hydrogen bond generates an S6 ring motif. In the crystal, mol-ecules are linked into a ribbon-like structure along the b axis by O-H⋯O and N-H⋯O inter-molecular hydrogen bonds. In addition, C-H⋯O hydrogen bonds and short O⋯O contacts [2.828 (2) Å] are observed.
| S-EPMC3006951 | biostudies-literature